methyl 3-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]amino]-2-methylpropanoate

C15H14F6N2O2 — CID 11268646

IUPACmethyl 3-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNC(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C15H14F6N2O2/c1-8(13(24)25-2)7-23-12(15(19,20)21)9-3-4-10(6-22)11(5-9)14(16,17)18/h3-5,8,12,23H,7H2,1-2H3
InChIKeyNOGRYEQAEDBZFR-UHFFFAOYSA-N
MW368.28 g/mol
LogP3.58
Rot. Bonds5

About methyl 3-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]amino]-2-methylpropanoate

methyl 3-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]amino]-2-methylpropanoate (PubChem CID 11268646) has the molecular formula C15H14F6N2O2 and a molecular weight of 368.28 g/mol. Its IUPAC name is methyl 3-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]amino]-2-methylpropanoate.

Molecular Properties

Compound Namemethyl 3-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]amino]-2-methylpropanoate
PubChem CID11268646
Molecular FormulaC15H14F6N2O2
Molecular Weight368.28 g/mol
Exact Mass368.10
IUPAC Namemethyl 3-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]amino]-2-methylpropanoate
SMILESCOC(=O)C(C)CNC(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F
InChIInChI=1S/C15H14F6N2O2/c1-8(13(24)25-2)7-23-12(15(19,20)21)9-3-4-10(6-22)11(5-9)14(16,17)18/h3-5,8,12,23H,7H2,1-2H3
InChIKeyNOGRYEQAEDBZFR-UHFFFAOYSA-N
XLogP3.58
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.28
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl 3-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]amino]-2-methylpropanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2R)-2-[4-cyano-3-(trifluoromethyl)anilino]-3-hydroxypropanoate
CID 66980889
methyl (2S)-2-[4-cyano-N-(2,2,2-trifluoroethyl)-3-(trifluoromethyl)anilino]propanoate
CID 11772599
N-[4-cyano-3-(trifluoromethyl)phenyl]-2-(propan-2-ylamino)acetamide
CID 65483769
(2S)-3-bromo-N-[4-cyano-3-(trifluoromethyl)phenyl]-2-methylpropanamide
CID 90327805
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-[(2R)-1-methoxypropan-2-yl]urea
CID 96518172
4-cyano-3-(trifluoromethyl)benzoic acid
CID 91882481
2-[4-cyano-3-(trifluoromethyl)anilino]-3-methoxypropanoic acid
CID 81078330
4-[(3-methyl-4-sulfanylbut-1-en-2-yl)amino]-2-(trifluoromethyl)benzonitrile
CID 156841924
2-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]butanamide
CID 65483963
5-amino-N-[4-cyano-3-(trifluoromethyl)phenyl]-4-methylpentanamide
CID 82014244
1-[4-cyano-3-(trifluoromethyl)phenyl]-3-(2-hydroxy-3-methylbutyl)urea
CID 154749442
N-[4-cyano-3-(trifluoromethyl)phenyl]-3-(4-fluorophenyl)sulfanyl-2-methylpropanamide
CID 23134401

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]amino]-2-methylpropanoate?
The IUPAC name of methyl 3-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]amino]-2-methylpropanoate (CID 11268646) is methyl 3-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]amino]-2-methylpropanoate.
What is the SMILES notation for methyl 3-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]amino]-2-methylpropanoate?
The canonical SMILES for methyl 3-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]amino]-2-methylpropanoate is COC(=O)C(C)CNC(c1ccc(C#N)c(C(F)(F)F)c1)C(F)(F)F.
What is the InChIKey of methyl 3-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]amino]-2-methylpropanoate?
The InChIKey is NOGRYEQAEDBZFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14F6N2O2/c1-8(13(24)25-2)7-23-12(15(19,20)21)9-3-4-10(6-22)11(5-9)14(16,17)18/h3-5,8,12,23H,7H2,1-2H3.
What are the key properties of methyl 3-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]amino]-2-methylpropanoate?
methyl 3-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]amino]-2-methylpropanoate has a molecular weight of 368.28 g/mol, XLogP of 3.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[1-[4-cyano-3-(trifluoromethyl)phenyl]-2,2,2-trifluoroethyl]amino]-2-methylpropanoate is sourced from PubChem (CID 11268646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).